ChemSpider 2D Image | Trimethylsilyl 2,2-dimethyl-4,7-bis[(trimethylsilyl)oxy]-3,5-dioxa-4-phospha-2-silaoctan-8-oate 4-oxide | C15H39O7ψ4

Trimethylsilyl 2,2-dimethyl-4,7-bis[(trimethylsilyl)oxy]-3,5-dioxa-4-phospha-2-silaoctan-8-oate 4-oxide

  • Molecular FormulaC15H39O7ψ4
  • Average mass474.782 Da
  • Monoisotopic mass474.151031 Da
  • ChemSpider ID481079

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,5-Dioxa-4-phospha-2-silaoctan-8-oic acid, 2,2-dimethyl-4,7-bis[(trimethylsilyl)oxy]-, trimethylsilyl ester, 4-oxide
4-Oxyde de 2,2-diméthyl-4,7-bis[(triméthylsilyl)oxy]-3,5-dioxa-4-phospha-2-silaoctan-8-oate de triméthylsilyle [French] [ACD/IUPAC Name]
Propanoic acid, 3-[[bis[(trimethylsilyl)oxy]phosphinyl]oxy]-2-[(trimethylsilyl)oxy]-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl 2,2-dimethyl-4,7-bis[(trimethylsilyl)oxy]-3,5-dioxa-4-phospha-2-silaoctan-8-oate 4-oxide [ACD/IUPAC Name]
Trimethylsilyl-2,2-dimethyl-4,7-bis[(trimethylsilyl)oxy]-3,5-dioxa-4-phospha-2-silaoctan-8-oat-4-oxid [German] [ACD/IUPAC Name]
Hydracrylic acid, 2-(trimethylsiloxy)-, trimethylsilyl ester, bis(trimethylsilyl) phosphate
Propanoic acid, 3-[[bis[(trimethylsilyl)oxy]phosphinyl]oxy]-2-[(trimethylsilyl)oxy]-, trimethylsilyl ester, (S)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 386.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.5±30.7 °C
Index of Refraction: 1.430
Molar Refractivity: 122.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5098.42
ACD/KOC (pH 5.5): 15681.03
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5098.42
ACD/KOC (pH 7.4): 15681.03
Polar Surface Area: 90 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 23.3±3.0 dyne/cm
Molar Volume: 472.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-005  (Modified Grain method)
    Subcooled liquid VP: 4.65E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01436
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95964 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.090E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -3.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5215
   Biowin2 (Non-Linear Model)     :   0.0234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1499  (months      )
   Biowin4 (Primary Survey Model) :   3.1627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6967
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2586
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0062 Pa (4.65E-005 mm Hg)
  Log Koa (Koawin est  ): 9.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000484 
       Octanol/air (Koa) model:  0.000362 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0172 
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  0.0282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8583 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.255E+005
      Log Koc:  5.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.901 (BCF = 796)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      159.5  hours   (6.647 days)
    Half-Life from Model Lake :       1923  hours   (80.13 days)

 Removal In Wastewater Treatment:
    Total removal:              90.26  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.48  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.116           8.6          1000       
   Water     4.3             1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  52.1            1.3e+004     0          
     Persistence Time: 3.21e+003 hr




                    

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